Interests

Electron correlation in atoms and molecules, particularly as applied to transition states for chemical reactions. Development of efficient computational models for thermochemistry, kinetics, and reactive dynamics. The nature of bond energies. Computational spectroscopy in collaborations with Experimental Chemists.

Select Publications

“Improved Geometries and Frequencies with the PFD-3B DFT Method” Jason M. Breslin, Michael J. Frisch, and George A. Petersson, J.  Phys. Chem.,A, 126, 5814-5820 (2022) doi.org/10.1021/acs.jpca.2c03401 
 
“A Bond-Energy/Bond-Order and Populations Relationship” Zulueta, Barbaro; Tulyani, Sonia; Westmoreland, Phillip; Frisch, Michael; Petersson, E. James; Petersson, George; Keith, John Journal of Chemical Theory and Computation 18, 4774-4794 (2022). doi.org/10.1021/acs.jctc.2c00334 
 
“Synthesis and characterization of fluorescent amino acid dimethylaminoacridonylalanine (PJ-11498VP)” Chloe M. Jones, George A. Petersson, and E. James Petersson, Arkivoc 2021,97 (2021). doi.org/10.24820/ark.5550190.p011.498 
 
“Three Body Dispersion Corrections to the Spherical Atom Model: the PFD-3B Density Functional” George A. Petersson, Michael J. Frisch, Frank Dobek, and Barbaro Zulueta, J.  Phys. Chem. 124, 10296 (2020). doi.org/10.1021/acs.jpca.0c05940